3-bromo-1-methyl-4-[[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]methyl]pyrazole

C13H17BrN4 — CID 164719156

IUPAC3-bromo-1-methyl-4-[[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]methyl]pyrazole
SMILESCn1cc(Cc2cnn(CC3(C)CC3)c2)c(Br)n1
InChIInChI=1S/C13H17BrN4/c1-13(3-4-13)9-18-7-10(6-15-18)5-11-8-17(2)16-12(11)14/h6-8H,3-5,9H2,1-2H3
InChIKeyTUQPUEYMWQHKRD-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.77
Rot. Bonds4

About 3-bromo-1-methyl-4-[[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]methyl]pyrazole

3-bromo-1-methyl-4-[[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]methyl]pyrazole (PubChem CID 164719156) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is 3-bromo-1-methyl-4-[[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]methyl]pyrazole.

Molecular Properties

Compound Name3-bromo-1-methyl-4-[[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]methyl]pyrazole
PubChem CID164719156
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name3-bromo-1-methyl-4-[[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]methyl]pyrazole
SMILESCn1cc(Cc2cnn(CC3(C)CC3)c2)c(Br)n1
InChIInChI=1S/C13H17BrN4/c1-13(3-4-13)9-18-7-10(6-15-18)5-11-8-17(2)16-12(11)14/h6-8H,3-5,9H2,1-2H3
InChIKeyTUQPUEYMWQHKRD-UHFFFAOYSA-N
XLogP2.77
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-1-methyl-4-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methyl]pyrazole
CID 169193022
1-[(1-methylcyclopropyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 67812664
1-[(1-methylcyclohexyl)methyl]pyrazol-4-amine
CID 165479848
2-(3-bromo-1-methylpyrazol-4-yl)ethanol
CID 84672843
3-[(3-bromo-1-methylpyrazol-4-yl)methyl]-5-ethyl-1,2-oxazole
CID 164719434
[1-[(1-methylcyclopentyl)methyl]pyrazol-4-yl]boronic acid
CID 164651772
1-[1-[(1-methylcyclobutyl)methyl]pyrazol-4-yl]ethanol
CID 130601550
2-(3-bromo-1-methylpyrazol-4-yl)acetonitrile
CID 167727780
4-[[3-(bromomethyl)-3-methylpyrrolidin-1-yl]methyl]-1-methylpyrazole
CID 130920691
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[1-(2-methylpropyl)pyrazol-4-yl]methanamine
CID 122166655
1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 62730298
1-[[1-(bromomethyl)cyclopropyl]methyl]-4-methylpyrazole
CID 65008515

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-4-[[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]methyl]pyrazole?
The IUPAC name of 3-bromo-1-methyl-4-[[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]methyl]pyrazole (CID 164719156) is 3-bromo-1-methyl-4-[[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]methyl]pyrazole.
What is the SMILES notation for 3-bromo-1-methyl-4-[[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]methyl]pyrazole?
The canonical SMILES for 3-bromo-1-methyl-4-[[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]methyl]pyrazole is Cn1cc(Cc2cnn(CC3(C)CC3)c2)c(Br)n1.
What is the InChIKey of 3-bromo-1-methyl-4-[[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]methyl]pyrazole?
The InChIKey is TUQPUEYMWQHKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-13(3-4-13)9-18-7-10(6-15-18)5-11-8-17(2)16-12(11)14/h6-8H,3-5,9H2,1-2H3.
What are the key properties of 3-bromo-1-methyl-4-[[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]methyl]pyrazole?
3-bromo-1-methyl-4-[[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]methyl]pyrazole has a molecular weight of 309.21 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-4-[[1-[(1-methylcyclopropyl)methyl]pyrazol-4-yl]methyl]pyrazole is sourced from PubChem (CID 164719156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).